#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:52:28 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706981.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706981
loop_
_publ_author_name
'Campanella, Anthony J.'
'Nguyen, Manh-Thuong'
'Zhang, Jun'
'Ngendahimana, Thacien'
'Antholine, William E.'
'Eaton, Gareth R.'
'Eaton, Sandra S.'
'Glezakou, Vassiliki-Alexandra'
'Zadrozny, Joseph M.'
_publ_section_title
;
 Ligand control of low-frequency electron paramagnetic resonance linewidth
 in Cr(III) complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5342
_journal_page_last               5350
_journal_paper_doi               10.1039/d1dt00066g
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C9 H30 Cr N6, 3(Cl), 2(H2 O), 0.5(C2 H6 O)'
_chemical_formula_sum            'C9 H30 Cl3 Cr N6 O0.12'
_chemical_formula_weight         382.74
_chemical_name_systematic        Tris(1,3-propanediamine)Chromium(III)Chloride
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-03-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-03-21 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.059(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.4948(19)
_cell_length_b                   12.0595(7)
_cell_length_c                   14.7903(8)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    154.01
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      2.74
_cell_volume                     4353.8(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      154.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.129
_diffrn_reflns_theta_min         1.607
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0735 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8304.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             1616
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water, Ethanol'
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.103
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details
;
 Flack x determined using 4295 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         12060
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0853P)²+42.3121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2117
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.741
_reflns_number_gt                10038
_reflns_number_total             12060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00066g2.cif
_cod_data_source_block           jz88_0ma_b
_cod_depositor_comments
'Adding full bibliography for 7706979--7706982.cif.'
_cod_database_code               7706981
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.806
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.52(6)
 0.48(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 C7AC-C2
 1.54 with sigma of 0.02
 O1A-C2
 1.45 with sigma of 0.01
 C2A-C7AD
 1.55 with sigma of 0.02
 O1B-C2A \\sim O1A-C2
 with sigma of 0.01
 C7AC-C2 \\sim C7AD-C2A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C7AC \\sim C2 \\sim O1A: within 1.7A with sigma of 0.03 and sigma for terminal
atoms of 0.07 within 1.7A
O1A \\sim C2 \\sim C7AC: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
5. Others
 Sof(Cl)=1-FVAR(1)
 Sof(Cl08)=FVAR(1)
 Sof(N0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C0AA)=Sof(H0AC)=
 Sof(H0AD)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(N1AA)=Sof(H1AC)=Sof(H1AD)=1-FVAR(2)
 Sof(N00E)=Sof(H00E)=Sof(H00F)=Sof(N00H)=Sof(H00G)=Sof(H00H)=Sof(C00W)=
 Sof(H00M)=Sof(H00N)=Sof(C00X)=Sof(H00O)=Sof(H00P)=Sof(C019)=Sof(H01C)=
 Sof(H01D)=FVAR(2)
 Sof(N00V)=Sof(H00Q)=Sof(H00R)=Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(C00C)=
 Sof(H00S)=Sof(H00T)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(N2AA)=Sof(H2AC)=
 Sof(H2AD)=1-FVAR(3)
 Sof(C00B)=Sof(H00A)=Sof(H00B)=Sof(N00D)=Sof(H00C)=Sof(H00D)=Sof(N00U)=
 Sof(H00I)=Sof(H00J)=Sof(C00V)=Sof(H00K)=Sof(H00L)=Sof(C010)=Sof(H01A)=
 Sof(H01B)=FVAR(3)
 Sof(H00W)=Sof(H00X)=Sof(C00U)=Sof(H8)=Sof(HO)=Sof(C6AB)=Sof(H6AC)=Sof(H6AD)=
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(N1)=Sof(H1C)=Sof(H1D)=1-FVAR(4)
 Sof(H00U)=Sof(H00V)=Sof(N00J)=Sof(H00)=Sof(HB)=Sof(C00T)=Sof(H6)=Sof(HM)=
 Sof(C012)=Sof(H01E)=Sof(H01F)=Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=FVAR(4)
 Sof(HD)=Sof(HE)=Sof(C00N)=Sof(H9)=Sof(HP)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(N00R)=Sof(H10)=Sof(HQ)=1-FVAR(5)
 Sof(H1)=Sof(HC)=Sof(C00M)=Sof(H3)=Sof(HG)=Sof(N00Q)=Sof(H4)=Sof(HK)=Sof(C014)=
 Sof(H01G)=Sof(H01H)=Sof(C016)=Sof(H01I)=Sof(H01J)=FVAR(5)
 Sof(O1B)=Sof(H1BA)=Sof(C2A)=Sof(H2AF)=Sof(H2AE)=Sof(C7AD)=Sof(H7AD)=Sof(H7AE)=
 Sof(H7AF)=1-FVAR(6)
 Sof(O1A)=Sof(H1AE)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C7AC)=Sof(H7AA)=Sof(H7AB)=
 Sof(H7AC)=FVAR(6)
 Fixed Sof: O00O(0.5) H12(0.5) HI(0.5) O00P(0.5) H13(0.5) HJ(0.5)
6.a Free rotating group:
 O00N(H11,HH), O00O(H12,HI), O00P(H13,HJ), O0AA(H0AE,H0AF), O00B(H14,HR)
6.b Secondary CH2 refined with riding coordinates:
 N009(H00U,H00V), N009(H00W,H00X), C00B(H00A,H00B), N00C(H00Y,H), N00D(H00C,
 H00D), N00E(H00E,H00F), N00H(H00G,H00H), N00I(H00Z,HA), N00J(H00,HB), N00K(H1,
 HC), N00K(HD,HE), C00L(H2,HF), C00M(H3,HG), N00Q(H4,HK), C00R(H5,HL), C00T(H6,
 HM), N00U(H00I,H00J), C00V(H00K,H00L), C00W(H00M,H00N), C00X(H00O,H00P),
 C00Z(H7,HN), C010(H01A,H01B), C012(H01E,H01F), C014(H01G,H01H), C016(H01I,
 H01J), C019(H01C,H01D), C6AA(H6AA,H6AB), N0AA(H0AA,H0AB), C0(H0A,H0B),
 C0AA(H0AC,H0AD), C1AA(H1AA,H1AB), N1AA(H1AC,H1AD), N00V(H00Q,H00R), C5AA(H5AA,
 H5AB), C00C(H00S,H00T), C2AA(H2AA,H2AB), N2AA(H2AC,H2AD), N3AA(H3AA,H3AB),
 C3(H3A,H3B), C3AA(H3AC,H3AD), C4AA(H4AA,H4AB), N4AA(H4AC,H4AD), C2(H2A,H2B),
 C00U(H8,HO), C6AB(H6AC,H6AD), C1(H1A,H1B), N1(H1C,H1D), C00N(H9,HP), C4(H4A,
 H4B), C5(H5A,H5B), N00R(H10,HQ), C2A(H2AF,H2AE)
6.c Idealised Me refined as rotating group:
 C7AC(H7AA,H7AB,H7AC), C7AD(H7AD,H7AE,H7AF)
6.d Idealised tetrahedral OH refined as rotating group:
 O1A(H1AE), O1B(H1BA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr01 Cr 0.66418(4) 0.46208(9) 0.54140(8) 0.0137(2) Uani 1 1 d . . . . .
Cr02 Cr 0.44647(6) 1.03806(16) 0.57780(10) 0.0338(4) Uani 1 1 d . . . . .
Cl03 Cl 0.55221(10) 0.1204(2) 0.44670(19) 0.0301(5) Uani 1 1 d . . . . .
Cl04 Cl 0.65622(11) 0.6821(2) 0.77818(17) 0.0313(5) Uani 1 1 d . . . . .
Cl05 Cl 0.34280(10) 0.9625(3) 0.72425(19) 0.0407(7) Uani 1 1 d . . . . .
Cl06 Cl 0.26772(8) 1.03810(19) 0.39520(16) 0.0245(4) Uani 1 1 d . . . . .
Cl07 Cl 0.55890(10) 0.38177(19) 0.67252(18) 0.0287(5) Uani 1 1 d . . . . .
Cl08 Cl 0.4588(2) 1.1598(4) 0.8428(4) 0.0350(13) Uiso 0.580(11) 1 d . . P A 1
N009 N 0.6620(3) 0.5620(5) 0.4231(6) 0.0164(12) Uani 1 1 d . . . . .
H00U H 0.683693 0.529961 0.402117 0.020 Uiso 0.51(6) 1 calc R U P B 1
H00V H 0.627093 0.561227 0.366705 0.020 Uiso 0.51(6) 1 calc R U P B 1
H00W H 0.689365 0.538616 0.413276 0.020 Uiso 0.49(6) 1 calc R U P B 2
H00X H 0.629851 0.547469 0.362289 0.020 Uiso 0.49(6) 1 calc R U P B 2
C00B C 0.3761(14) 0.771(3) 0.565(2) 0.025(6) Uiso 0.34(4) 1 d . . P C 1
H00A H 0.367424 0.691061 0.563904 0.030 Uiso 0.34(4) 1 calc R U P C 1
H00B H 0.348253 0.813915 0.571196 0.030 Uiso 0.34(4) 1 calc R U P C 1
N00C N 0.7253(3) 0.3692(6) 0.5375(6) 0.0201(15) Uani 1 1 d . . . . .
H00Y H 0.719947 0.376512 0.471606 0.024 Uiso 1 1 calc R U . . .
H H 0.757930 0.401879 0.582901 0.024 Uiso 1 1 calc R U . . .
N00D N 0.3806(11) 0.918(2) 0.4503(18) 0.016(5) Uiso 0.34(4) 1 d . . P C 1
H00C H 0.347621 0.950209 0.428315 0.019 Uiso 0.34(4) 1 calc R U P C 1
H00D H 0.385675 0.920625 0.394345 0.019 Uiso 0.34(4) 1 calc R U P C 1
N00E N 0.5068(7) 1.1232(15) 0.6857(13) 0.018(3) Uiso 0.43(2) 1 d . . P C 1
H00E H 0.514188 1.176722 0.651447 0.022 Uiso 0.43(2) 1 calc R U P C 1
H00F H 0.493719 1.158736 0.722487 0.022 Uiso 0.43(2) 1 calc R U P C 1
N00H N 0.5020(7) 0.9291(16) 0.5555(15) 0.023(4) Uiso 0.43(2) 1 d . . P C 1
H00G H 0.483898 0.865051 0.524602 0.028 Uiso 0.43(2) 1 calc R U P C 1
H00H H 0.509974 0.962819 0.510003 0.028 Uiso 0.43(2) 1 calc R U P C 1
N00I N 0.6712(3) 0.3637(6) 0.6631(6) 0.0222(15) Uani 1 1 d . . . . .
H00Z H 0.696363 0.396598 0.724670 0.027 Uiso 1 1 calc R U . . .
HA H 0.638473 0.367306 0.660022 0.027 Uiso 1 1 calc R U . . .
N00J N 0.7271(9) 0.5613(15) 0.6636(13) 0.011(4) Uiso 0.51(6) 1 d . . P B 1
H00 H 0.722352 0.557264 0.719865 0.014 Uiso 0.51(6) 1 calc R U P B 1
HB H 0.759475 0.527290 0.683380 0.014 Uiso 0.51(6) 1 calc R U P B 1
N00K N 0.6066(3) 0.3544(6) 0.4276(6) 0.0185(13) Uani 1 1 d . . . . .
H1 H 0.620368 0.328201 0.388300 0.022 Uiso 0.46(7) 1 calc R U P D 1
HC H 0.602580 0.295447 0.461448 0.022 Uiso 0.46(7) 1 calc R U P D 1
HD H 0.624456 0.315821 0.401517 0.022 Uiso 0.54(7) 1 calc R U P D 2
HE H 0.597948 0.304575 0.462976 0.022 Uiso 0.54(7) 1 calc R U P D 2
C00L C 0.7314(5) 0.2479(8) 0.5628(8) 0.030(2) Uani 1 1 d . . . . .
H2 H 0.763991 0.219071 0.563130 0.036 Uiso 1 1 calc R U . . .
HF H 0.698825 0.207796 0.507535 0.036 Uiso 1 1 calc R U . . .
C00M C 0.5486(9) 0.4034(19) 0.3508(19) 0.018(5) Uiso 0.46(7) 1 d . . P B 1
H3 H 0.551883 0.455335 0.302498 0.021 Uiso 0.46(7) 1 calc R U P D 1
HG H 0.524582 0.341868 0.307256 0.021 Uiso 0.46(7) 1 calc R U P D 1
O00N O 0.4470(5) 0.5288(9) 0.5857(8) 0.061(2) Uiso 1 1 d G . . . .
H11 H 0.448481 0.560589 0.534381 0.091 Uiso 1 1 d G U . . .
HH H 0.420101 0.481615 0.554351 0.091 Uiso 1 1 d G U . . .
O00O O 0.5838(6) 0.8043(11) 0.5095(11) 0.026(3) Uiso 0.5 1 d G . P . .
H12 H 0.595580 0.818769 0.575395 0.039 Uiso 0.5 1 d G U P . .
HI H 0.549007 0.819281 0.476638 0.039 Uiso 0.5 1 d G U P . .
O00P O 0.7049(6) 0.9166(11) 0.7606(10) 0.027(3) Uiso 0.5 1 d G . P . .
H13 H 0.691389 0.859235 0.774750 0.041 Uiso 0.5 1 d G U P . .
HJ H 0.735627 0.929949 0.819134 0.041 Uiso 0.5 1 d G U P . .
N00Q N 0.6046(9) 0.5419(18) 0.554(2) 0.019(4) Uiso 0.46(7) 1 d . . P B 1
H4 H 0.596230 0.499150 0.594764 0.023 Uiso 0.46(7) 1 calc R U P D 1
HK H 0.619023 0.606312 0.589914 0.023 Uiso 0.46(7) 1 calc R U P D 1
C00R C 0.6864(4) 0.2422(7) 0.6721(8) 0.0268(19) Uani 1 1 d . . . . .
H5 H 0.691078 0.211724 0.738341 0.032 Uiso 1 1 calc R U . . .
HL H 0.656438 0.200906 0.612348 0.032 Uiso 1 1 calc R U . . .
C00T C 0.6795(12) 0.6825(18) 0.450(2) 0.024(5) Uiso 0.51(6) 1 d . . P B 1
H6 H 0.681034 0.715899 0.390885 0.028 Uiso 0.51(6) 1 calc R U P B 1
HM H 0.650805 0.722193 0.456309 0.028 Uiso 0.51(6) 1 calc R U P B 1
N00U N 0.4457(9) 0.911(2) 0.6818(19) 0.022(5) Uiso 0.34(4) 1 d . . P C 1
H00I H 0.479906 0.911731 0.740161 0.026 Uiso 0.34(4) 1 calc R U P C 1
H00J H 0.422948 0.937305 0.702986 0.026 Uiso 0.34(4) 1 calc R U P C 1
C00V C 0.3736(13) 0.801(2) 0.465(2) 0.019(6) Uiso 0.34(4) 1 d . . P C 1
H00K H 0.402264 0.758045 0.461491 0.022 Uiso 0.34(4) 1 calc R U P C 1
H00L H 0.337726 0.776226 0.405526 0.022 Uiso 0.34(4) 1 calc R U P C 1
C00W C 0.5538(9) 0.901(2) 0.6529(19) 0.035(5) Uiso 0.43(2) 1 d . . P C 1
H00M H 0.577061 0.856963 0.634517 0.042 Uiso 0.43(2) 1 calc R U P C 1
H00N H 0.545878 0.854871 0.698756 0.042 Uiso 0.43(2) 1 calc R U P C 1
C00X C 0.5851(9) 1.0049(19) 0.7133(17) 0.029(5) Uiso 0.43(2) 1 d . . P C 1
H00O H 0.622600 0.981893 0.767727 0.035 Uiso 0.43(2) 1 calc R U P C 1
H00P H 0.588473 1.053938 0.663300 0.035 Uiso 0.43(2) 1 calc R U P C 1
C00Z C 0.7376(5) 0.2267(8) 0.6714(9) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.750720 0.149850 0.693719 0.039 Uiso 1 1 calc R U . . .
HN H 0.765788 0.277512 0.723826 0.039 Uiso 1 1 calc R U . . .
C010 C 0.4318(12) 0.794(2) 0.659(2) 0.022(6) Uiso 0.34(4) 1 d . . P C 1
H01A H 0.433977 0.759129 0.722187 0.027 Uiso 0.34(4) 1 calc R U P C 1
H01B H 0.459580 0.757677 0.648285 0.027 Uiso 0.34(4) 1 calc R U P C 1
C012 C 0.7343(11) 0.6793(18) 0.6486(18) 0.022(5) Uiso 0.51(6) 1 d . . P B 1
H01E H 0.769753 0.704824 0.708709 0.026 Uiso 0.51(6) 1 calc R U P B 1
H01F H 0.704907 0.722454 0.649359 0.026 Uiso 0.51(6) 1 calc R U P B 1
C014 C 0.5496(11) 0.570(2) 0.450(3) 0.029(6) Uiso 0.46(7) 1 d . . P B 1
H01G H 0.525822 0.615526 0.465881 0.035 Uiso 0.46(7) 1 calc R U P D 1
H01H H 0.557358 0.613672 0.401949 0.035 Uiso 0.46(7) 1 calc R U P D 1
O0AA O 0.5257(5) 0.7145(9) 0.6109(10) 0.062(3) Uiso 1 1 d G . . . .
H0AE H 0.541460 0.769249 0.654825 0.093 Uiso 1 1 d G U . . .
H0AF H 0.491061 0.722505 0.588250 0.093 Uiso 1 1 d G U . . .
C016 C 0.5210(8) 0.4617(17) 0.397(2) 0.018(5) Uiso 0.46(7) 1 d . . P B 1
H01I H 0.519975 0.413212 0.449848 0.021 Uiso 0.46(7) 1 calc R U P D 1
H01J H 0.482762 0.477614 0.340871 0.021 Uiso 0.46(7) 1 calc R U P D 1
C019 C 0.5620(9) 1.0740(19) 0.7678(17) 0.026(4) Uiso 0.43(2) 1 d . . P C 1
H01C H 0.587833 1.134447 0.808654 0.032 Uiso 0.43(2) 1 calc R U P C 1
H01D H 0.557346 1.026840 0.817414 0.032 Uiso 0.43(2) 1 calc R U P C 1
C6AA C 0.7330(11) 0.7026(15) 0.5488(16) 0.017(4) Uiso 0.51(6) 1 d . . P B 1
H6AA H 0.743294 0.781122 0.549487 0.020 Uiso 0.51(6) 1 calc R U P B 1
H6AB H 0.761099 0.656202 0.546879 0.020 Uiso 0.51(6) 1 calc R U P B 1
Cl Cl 0.4446(3) 1.2156(5) 0.8310(5) 0.0349(17) Uiso 0.420(11) 1 d . . P A 2
N0AA N 0.4999(6) 1.1637(13) 0.6921(11) 0.023(3) Uiso 0.57(2) 1 d . . P C 2
H0AA H 0.503678 1.220384 0.655724 0.027 Uiso 0.57(2) 1 calc R U P C 2
H0AB H 0.482571 1.191435 0.724442 0.027 Uiso 0.57(2) 1 calc R U P C 2
C0 C 0.5570(7) 1.1268(14) 0.7776(13) 0.026(4) Uiso 0.57(2) 1 d . . P C 2
H0A H 0.578200 1.192842 0.817532 0.031 Uiso 0.57(2) 1 calc R U P C 2
H0B H 0.553652 1.077423 0.827427 0.031 Uiso 0.57(2) 1 calc R U P C 2
C0AA C 0.5876(7) 1.0687(13) 0.7377(13) 0.028(4) Uiso 0.57(2) 1 d . . P C 2
H0AC H 0.626131 1.061797 0.796030 0.033 Uiso 0.57(2) 1 calc R U P C 2
H0AD H 0.587435 1.115306 0.682385 0.033 Uiso 0.57(2) 1 calc R U P C 2
C1AA C 0.5672(6) 0.9553(12) 0.6923(12) 0.020(3) Uiso 0.57(2) 1 d . . P C 2
H1AA H 0.562539 0.910483 0.743268 0.024 Uiso 0.57(2) 1 calc R U P C 2
H1AB H 0.594667 0.918043 0.680988 0.024 Uiso 0.57(2) 1 calc R U P C 2
N1AA N 0.5122(5) 0.9614(11) 0.5869(12) 0.019(3) Uiso 0.57(2) 1 d . . P C 2
H1AC H 0.501953 0.890547 0.564146 0.022 Uiso 0.57(2) 1 calc R U P C 2
H1AD H 0.518779 0.995217 0.539566 0.022 Uiso 0.57(2) 1 calc R U P C 2
N00V N 0.4493(6) 0.9475(14) 0.6998(12) 0.025(3) Uiso 0.66(4) 1 d . . P C 2
H00Q H 0.482384 0.960275 0.759080 0.030 Uiso 0.66(4) 1 calc R U P C 2
H00R H 0.423225 0.975046 0.711596 0.030 Uiso 0.66(4) 1 calc R U P C 2
C5AA C 0.4417(7) 0.8286(14) 0.6864(13) 0.028(3) Uiso 0.66(4) 1 d . . P C 2
H5AA H 0.442000 0.796670 0.748404 0.033 Uiso 0.66(4) 1 calc R U P C 2
H5AB H 0.472466 0.795582 0.682800 0.033 Uiso 0.66(4) 1 calc R U P C 2
C00C C 0.3860(7) 0.7981(15) 0.5831(14) 0.027(4) Uiso 0.66(4) 1 d . . P C 2
H00S H 0.377502 0.718898 0.585278 0.032 Uiso 0.66(4) 1 calc R U P C 2
H00T H 0.355976 0.843017 0.579440 0.032 Uiso 0.66(4) 1 calc R U P C 2
C2AA C 0.3899(8) 0.8204(13) 0.4835(13) 0.026(3) Uiso 0.66(4) 1 d . . P C 2
H2AA H 0.423375 0.784777 0.492477 0.032 Uiso 0.66(4) 1 calc R U P C 2
H2AB H 0.357880 0.786963 0.420948 0.032 Uiso 0.66(4) 1 calc R U P C 2
N2AA N 0.3916(7) 0.9414(12) 0.4654(11) 0.022(3) Uiso 0.66(4) 1 d . . P C 2
H2AC H 0.358041 0.969396 0.445923 0.026 Uiso 0.66(4) 1 calc R U P C 2
H2AD H 0.395839 0.948855 0.408747 0.026 Uiso 0.66(4) 1 calc R U P C 2
N3AA N 0.4397(4) 1.1385(8) 0.4542(7) 0.0335(19) Uani 1 1 d . . . . .
H3AA H 0.472290 1.134275 0.456910 0.040 Uiso 1 1 calc R U . . .
H3AB H 0.414183 1.106467 0.392419 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4259(5) 1.2546(10) 0.4473(10) 0.040(3) Uani 1 1 d . . . . .
H3A H 0.420191 1.285149 0.380237 0.047 Uiso 1 1 calc R U . . .
H3B H 0.456794 1.295103 0.506058 0.047 Uiso 1 1 calc R U . . .
C3AA C 0.3728(6) 1.2740(11) 0.4523(11) 0.046(3) Uani 1 1 d . . . . .
H3AC H 0.361370 1.352324 0.434264 0.056 Uiso 1 1 calc R U . . .
H3AD H 0.343055 1.227019 0.398135 0.056 Uiso 1 1 calc R U . . .
C4AA C 0.3794(5) 1.2490(11) 0.5565(11) 0.047(3) Uani 1 1 d . . . . .
H4AA H 0.412183 1.288279 0.612052 0.056 Uiso 1 1 calc R U . . .
H4AB H 0.347163 1.277957 0.557602 0.056 Uiso 1 1 calc R U . . .
N4AA N 0.3850(4) 1.1317(9) 0.5811(6) 0.035(2) Uani 1 1 d . . . . .
H4AC H 0.352343 1.099110 0.535511 0.042 Uiso 1 1 calc R U . . .
H4AD H 0.390169 1.124505 0.646884 0.042 Uiso 1 1 calc R U . . .
O1A O 0.3511(10) 0.5146(18) 0.709(2) 0.074(8) Uiso 0.49(3) 1 d D U P E 1
H1AE H 0.360379 0.564963 0.753856 0.111 Uiso 0.49(3) 1 calc R U P E 1
C2 C 0.3644(14) 0.407(2) 0.7606(19) 0.079(10) Uiso 0.49(3) 1 d D U P E 1
H2A H 0.381299 0.357661 0.731773 0.094 Uiso 0.49(3) 1 calc R U P E 1
H2B H 0.331393 0.370752 0.752826 0.094 Uiso 0.49(3) 1 calc R U P E 1
C00U C 0.6669(11) 0.6863(16) 0.4359(18) 0.015(5) Uiso 0.49(6) 1 d . . P B 2
H8 H 0.665690 0.719664 0.373564 0.018 Uiso 0.49(6) 1 calc R U P B 2
HO H 0.635403 0.715448 0.439475 0.018 Uiso 0.49(6) 1 calc R U P B 2
C6AB C 0.7173(11) 0.7177(17) 0.5302(17) 0.020(4) Uiso 0.49(6) 1 d . . P B 2
H6AC H 0.723416 0.797825 0.525997 0.024 Uiso 0.49(6) 1 calc R U P B 2
H6AD H 0.747828 0.677228 0.531392 0.024 Uiso 0.49(6) 1 calc R U P B 2
C1 C 0.7195(10) 0.6966(16) 0.6296(17) 0.017(4) Uiso 0.49(6) 1 d . . P B 2
H1A H 0.689224 0.737906 0.628826 0.020 Uiso 0.49(6) 1 calc R U P B 2
H1B H 0.754304 0.726900 0.687950 0.020 Uiso 0.49(6) 1 calc R U P B 2
N1 N 0.7154(10) 0.5780(17) 0.6529(14) 0.016(4) Uiso 0.49(6) 1 d . . P B 2
H1C H 0.706653 0.578030 0.704037 0.020 Uiso 0.49(6) 1 calc R U P B 2
H1D H 0.749929 0.549864 0.683220 0.020 Uiso 0.49(6) 1 calc R U P B 2
C00N C 0.5549(8) 0.3897(15) 0.3368(15) 0.015(4) Uiso 0.54(7) 1 d . . P B 2
H9 H 0.533966 0.324142 0.295133 0.018 Uiso 0.54(7) 1 calc R U P D 2
HP H 0.561912 0.437994 0.290878 0.018 Uiso 0.54(7) 1 calc R U P D 2
C4 C 0.5219(9) 0.4529(17) 0.375(2) 0.027(5) Uiso 0.54(7) 1 d . . P B 2
H4A H 0.519540 0.407237 0.428020 0.032 Uiso 0.54(7) 1 calc R U P D 2
H4B H 0.484152 0.463772 0.314441 0.032 Uiso 0.54(7) 1 calc R U P D 2
C5 C 0.5465(8) 0.5677(16) 0.424(2) 0.024(5) Uiso 0.54(7) 1 d . . P B 2
H5A H 0.554636 0.609220 0.375935 0.029 Uiso 0.54(7) 1 calc R U P D 2
H5B H 0.519354 0.610726 0.432154 0.029 Uiso 0.54(7) 1 calc R U P D 2
N00R N 0.5969(7) 0.5561(13) 0.5272(18) 0.014(4) Uiso 0.54(7) 1 d . . P B 2
H10 H 0.587463 0.525501 0.571880 0.017 Uiso 0.54(7) 1 calc R U P D 2
HQ H 0.609461 0.625650 0.551463 0.017 Uiso 0.54(7) 1 calc R U P D 2
O00B O 0.6593(5) 0.9630(9) 0.5602(9) 0.064(3) Uiso 1 1 d G . . . .
H14 H 0.665711 0.950161 0.509675 0.096 Uiso 1 1 d G U . . .
HR H 0.690536 0.951458 0.617809 0.096 Uiso 1 1 d G U . . .
C7AC C 0.4039(8) 0.4352(19) 0.8724(16) 0.035(5) Uiso 0.49(3) 1 d D U P E 1
H7AA H 0.423218 0.503852 0.875838 0.053 Uiso 0.49(3) 1 calc R U P E 1
H7AB H 0.430525 0.374867 0.905493 0.053 Uiso 0.49(3) 1 calc R U P E 1
H7AC H 0.384228 0.445564 0.909939 0.053 Uiso 0.49(3) 1 calc R U P E 1
O1B O 0.3627(14) 0.507(3) 0.656(2) 0.109(11) Uiso 0.51(3) 1 d D . P E 2
H1BA H 0.385514 0.558614 0.675853 0.164 Uiso 0.51(3) 1 calc R U P E 2
C2A C 0.359(2) 0.467(6) 0.745(4) 0.16(3) Uiso 0.51(3) 1 d D . P E 2
H2AF H 0.324196 0.423760 0.713942 0.194 Uiso 0.51(3) 1 calc R U P E 2
H2AE H 0.352466 0.534158 0.776433 0.194 Uiso 0.51(3) 1 calc R U P E 2
C7AD C 0.4014(10) 0.399(2) 0.838(2) 0.044(6) Uiso 0.51(3) 1 d D . P E 2
H7AD H 0.437018 0.407493 0.843359 0.067 Uiso 0.51(3) 1 calc R U P E 2
H7AE H 0.390716 0.320498 0.826263 0.067 Uiso 0.51(3) 1 calc R U P E 2
H7AF H 0.404004 0.424505 0.902993 0.067 Uiso 0.51(3) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N009 Cr01 N00J 92.0(4) . . ?
N009 Cr01 N00R 88.5(6) . . ?
N00C Cr01 N009 87.3(3) . . ?
N00C Cr01 N00J 88.7(6) . . ?
N00C Cr01 N00R 173.8(6) . . ?
N00I Cr01 N009 176.8(3) . . ?
N00I Cr01 N00C 90.5(3) . . ?
N00I Cr01 N00J 85.6(5) . . ?
N00I Cr01 N00K 91.6(3) . . ?
N00I Cr01 N1 89.0(5) . . ?
N00I Cr01 N00R 93.9(6) . . ?
N00K Cr01 N009 90.7(3) . . ?
N00K Cr01 N00C 87.9(3) . . ?
N00K Cr01 N00J 175.6(6) . . ?
N00K Cr01 N00R 87.6(5) . . ?
N00Q Cr01 N009 97.9(9) . . ?
N00Q Cr01 N00C 174.8(8) . . ?
N00Q Cr01 N00I 84.3(9) . . ?
N00Q Cr01 N00J 91.8(8) . . ?
N00Q Cr01 N00K 91.3(6) . . ?
N1 Cr01 N009 89.0(5) . . ?
N1 Cr01 N00C 97.4(7) . . ?
N1 Cr01 N00K 174.7(8) . . ?
N1 Cr01 N00R 87.1(8) . . ?
N00E Cr02 N00D 173.2(8) . . ?
N00E Cr02 N00H 92.2(7) . . ?
N00E Cr02 N00U 96.9(9) . . ?
N00E Cr02 N3AA 93.2(6) . . ?
N00E Cr02 N4AA 95.3(6) . . ?
N00H Cr02 N00D 81.3(8) . . ?
N00U Cr02 N00D 80.6(10) . . ?
N00U Cr02 N00H 87.5(8) . . ?
N1AA Cr02 N0AA 90.8(6) . . ?
N1AA Cr02 N00V 94.7(5) . . ?
N1AA Cr02 N3AA 89.3(5) . . ?
N1AA Cr02 N4AA 173.1(5) . . ?
N00V Cr02 N0AA 89.6(6) . . ?
N00V Cr02 N3AA 175.9(5) . . ?
N00V Cr02 N4AA 85.5(5) . . ?
N2AA Cr02 N0AA 172.4(6) . . ?
N2AA Cr02 N1AA 95.2(6) . . ?
N2AA Cr02 N00V 94.6(7) . . ?
N2AA Cr02 N3AA 86.0(5) . . ?
N2AA Cr02 N4AA 91.7(5) . . ?
N3AA Cr02 N00D 88.9(6) . . ?
N3AA Cr02 N00H 88.0(5) . . ?
N3AA Cr02 N00U 169.1(9) . . ?
N3AA Cr02 N0AA 89.3(5) . . ?
N4AA Cr02 N00D 91.2(6) . . ?
N4AA Cr02 N00H 172.4(6) . . ?
N4AA Cr02 N00U 92.8(7) . . ?
N4AA Cr02 N0AA 82.3(5) . . ?
N4AA Cr02 N3AA 90.4(4) . . ?
Cr01 N009 H00U 107.9 . . ?
Cr01 N009 H00V 107.9 . . ?
Cr01 N009 H00W 107.2 . . ?
Cr01 N009 H00X 107.2 . . ?
H00U N009 H00V 107.2 . . ?
H00W N009 H00X 106.9 . . ?
C00T N009 Cr01 117.5(9) . . ?
C00T N009 H00U 107.9 . . ?
C00T N009 H00V 107.9 . . ?
C00U N009 Cr01 120.4(9) . . ?
C00U N009 H00W 107.2 . . ?
C00U N009 H00X 107.2 . . ?
H00A C00B H00B 108.0 . . ?
C00V C00B H00A 109.4 . . ?
C00V C00B H00B 109.4 . . ?
C00V C00B C010 111(2) . . ?
C010 C00B H00A 109.4 . . ?
C010 C00B H00B 109.4 . . ?
Cr01 N00C H00Y 107.2 . . ?
Cr01 N00C H 107.2 . . ?
H00Y N00C H 106.8 . . ?
C00L N00C Cr01 120.4(6) . . ?
C00L N00C H00Y 107.2 . . ?
C00L N00C H 107.2 . . ?
Cr02 N00D H00C 105.8 . . ?
Cr02 N00D H00D 105.8 . . ?
H00C N00D H00D 106.2 . . ?
C00V N00D Cr02 126.2(17) . . ?
C00V N00D H00C 105.8 . . ?
C00V N00D H00D 105.8 . . ?
Cr02 N00E H00E 106.2 . . ?
Cr02 N00E H00F 106.2 . . ?
H00E N00E H00F 106.4 . . ?
C019 N00E Cr02 124.3(13) . . ?
C019 N00E H00E 106.2 . . ?
C019 N00E H00F 106.2 . . ?
Cr02 N00H H00G 108.5 . . ?
Cr02 N00H H00H 108.5 . . ?
H00G N00H H00H 107.5 . . ?
C00W N00H Cr02 115.1(14) . . ?
C00W N00H H00G 108.5 . . ?
C00W N00H H00H 108.5 . . ?
Cr01 N00I H00Z 106.9 . . ?
Cr01 N00I HA 106.9 . . ?
H00Z N00I HA 106.7 . . ?
C00R N00I Cr01 121.5(6) . . ?
C00R N00I H00Z 106.9 . . ?
C00R N00I HA 106.9 . . ?
Cr01 N00J H00 106.7 . . ?
Cr01 N00J HB 106.7 . . ?
H00 N00J HB 106.6 . . ?
C012 N00J Cr01 122.4(12) . . ?
C012 N00J H00 106.7 . . ?
C012 N00J HB 106.7 . . ?
Cr01 N00K H1 108.1 . . ?
Cr01 N00K HC 108.1 . . ?
Cr01 N00K HD 106.3 . . ?
Cr01 N00K HE 106.3 . . ?
H1 N00K HC 107.3 . . ?
HD N00K HE 106.4 . . ?
C00M N00K Cr01 116.6(10) . . ?
C00M N00K H1 108.1 . . ?
C00M N00K HC 108.1 . . ?
C00N N00K Cr01 124.3(8) . . ?
C00N N00K HD 106.3 . . ?
C00N N00K HE 106.3 . . ?
N00C C00L H2 109.4 . . ?
N00C C00L HF 109.4 . . ?
N00C C00L C00Z 111.0(8) . . ?
H2 C00L HF 108.0 . . ?
C00Z C00L H2 109.4 . . ?
C00Z C00L HF 109.4 . . ?
N00K C00M H3 107.9 . . ?
N00K C00M HG 107.9 . . ?
H3 C00M HG 107.2 . . ?
C016 C00M N00K 117.8(17) . . ?
C016 C00M H3 107.9 . . ?
C016 C00M HG 107.9 . . ?
H11 O00N HH 104.4 . . ?
H12 O00O HI 104.7 . . ?
H13 O00P HJ 104.6 . . ?
Cr01 N00Q H4 107.9 . . ?
Cr01 N00Q HK 107.9 . . ?
H4 N00Q HK 107.2 . . ?
C014 N00Q Cr01 117.8(15) . . ?
C014 N00Q H4 107.9 . . ?
C014 N00Q HK 107.9 . . ?
N00I C00R H5 109.4 . . ?
N00I C00R HL 109.4 . . ?
H5 C00R HL 108.0 . . ?
C00Z C00R N00I 111.3(8) . . ?
C00Z C00R H5 109.4 . . ?
C00Z C00R HL 109.4 . . ?
N009 C00T H6 108.2 . . ?
N009 C00T HM 108.2 . . ?
H6 C00T HM 107.3 . . ?
C6AA C00T N009 116.5(17) . . ?
C6AA C00T H6 108.2 . . ?
C6AA C00T HM 108.2 . . ?
Cr02 N00U H00I 105.2 . . ?
Cr02 N00U H00J 105.2 . . ?
H00I N00U H00J 105.9 . . ?
C010 N00U Cr02 128.4(18) . . ?
C010 N00U H00I 105.2 . . ?
C010 N00U H00J 105.2 . . ?
C00B C00V H00K 108.2 . . ?
C00B C00V H00L 108.2 . . ?
N00D C00V C00B 116(2) . . ?
N00D C00V H00K 108.2 . . ?
N00D C00V H00L 108.2 . . ?
H00K C00V H00L 107.3 . . ?
N00H C00W H00M 109.3 . . ?
N00H C00W H00N 109.3 . . ?
N00H C00W C00X 111.7(19) . . ?
H00M C00W H00N 107.9 . . ?
C00X C00W H00M 109.3 . . ?
C00X C00W H00N 109.3 . . ?
C00W C00X H00O 107.7 . . ?
C00W C00X H00P 107.7 . . ?
H00O C00X H00P 107.1 . . ?
C019 C00X C00W 118.5(19) . . ?
C019 C00X H00O 107.7 . . ?
C019 C00X H00P 107.7 . . ?
C00L C00Z H7 108.8 . . ?
C00L C00Z HN 108.8 . . ?
C00R C00Z C00L 113.7(8) . . ?
C00R C00Z H7 108.8 . . ?
C00R C00Z HN 108.8 . . ?
H7 C00Z HN 107.7 . . ?
C00B C010 H01A 108.5 . . ?
C00B C010 H01B 108.5 . . ?
N00U C010 C00B 115(2) . . ?
N00U C010 H01A 108.5 . . ?
N00U C010 H01B 108.5 . . ?
H01A C010 H01B 107.5 . . ?
N00J C012 H01E 108.9 . . ?
N00J C012 H01F 108.9 . . ?
N00J C012 C6AA 113.5(14) . . ?
H01E C012 H01F 107.7 . . ?
C6AA C012 H01E 108.9 . . ?
C6AA C012 H01F 108.9 . . ?
N00Q C014 H01G 110.1 . . ?
N00Q C014 H01H 110.1 . . ?
H01G C014 H01H 108.4 . . ?
C016 C014 N00Q 108.2(18) . . ?
C016 C014 H01G 110.1 . . ?
C016 C014 H01H 110.1 . . ?
H0AE O0AA H0AF 104.4 . . ?
C00M C016 C014 112.2(18) . . ?
C00M C016 H01I 109.2 . . ?
C00M C016 H01J 109.2 . . ?
C014 C016 H01I 109.2 . . ?
C014 C016 H01J 109.2 . . ?
H01I C016 H01J 107.9 . . ?
N00E C019 H01C 109.7 . . ?
N00E C019 H01D 109.7 . . ?
C00X C019 N00E 109.9(17) . . ?
C00X C019 H01C 109.7 . . ?
C00X C019 H01D 109.7 . . ?
H01C C019 H01D 108.2 . . ?
C00T C6AA C012 115.4(17) . . ?
C00T C6AA H6AA 108.4 . . ?
C00T C6AA H6AB 108.4 . . ?
C012 C6AA H6AA 108.4 . . ?
C012 C6AA H6AB 108.4 . . ?
H6AA C6AA H6AB 107.5 . . ?
Cr02 N0AA H0AA 108.0 . . ?
Cr02 N0AA H0AB 108.0 . . ?
H0AA N0AA H0AB 107.2 . . ?
C0 N0AA Cr02 117.2(10) . . ?
C0 N0AA H0AA 108.0 . . ?
C0 N0AA H0AB 108.0 . . ?
N0AA C0 H0A 108.7 . . ?
N0AA C0 H0B 108.7 . . ?
H0A C0 H0B 107.6 . . ?
C0AA C0 N0AA 114.2(14) . . ?
C0AA C0 H0A 108.7 . . ?
C0AA C0 H0B 108.7 . . ?
C0 C0AA H0AC 108.2 . . ?
C0 C0AA H0AD 108.2 . . ?
C0 C0AA C1AA 116.3(14) . . ?
H0AC C0AA H0AD 107.4 . . ?
C1AA C0AA H0AC 108.2 . . ?
C1AA C0AA H0AD 108.2 . . ?
C0AA C1AA H1AA 109.3 . . ?
C0AA C1AA H1AB 109.3 . . ?
C0AA C1AA N1AA 111.5(12) . . ?
H1AA C1AA H1AB 108.0 . . ?
N1AA C1AA H1AA 109.3 . . ?
N1AA C1AA H1AB 109.3 . . ?
Cr02 N1AA H1AC 107.1 . . ?
Cr02 N1AA H1AD 107.1 . . ?
C1AA N1AA Cr02 120.8(10) . . ?
C1AA N1AA H1AC 107.1 . . ?
C1AA N1AA H1AD 107.1 . . ?
H1AC N1AA H1AD 106.8 . . ?
Cr02 N00V H00Q 107.8 . . ?
Cr02 N00V H00R 107.8 . . ?
H00Q N00V H00R 107.2 . . ?
C5AA N00V Cr02 117.8(11) . . ?
C5AA N00V H00Q 107.8 . . ?
C5AA N00V H00R 107.8 . . ?
N00V C5AA H5AA 109.3 . . ?
N00V C5AA H5AB 109.3 . . ?
N00V C5AA C00C 111.6(12) . . ?
H5AA C5AA H5AB 108.0 . . ?
C00C C5AA H5AA 109.3 . . ?
C00C C5AA H5AB 109.3 . . ?
C5AA C00C H00S 109.6 . . ?
C5AA C00C H00T 109.6 . . ?
H00S C00C H00T 108.1 . . ?
C2AA C00C C5AA 110.4(13) . . ?
C2AA C00C H00S 109.6 . . ?
C2AA C00C H00T 109.6 . . ?
C00C C2AA H2AA 109.4 . . ?
C00C C2AA H2AB 109.4 . . ?
H2AA C2AA H2AB 108.0 . . ?
N2AA C2AA C00C 111.3(12) . . ?
N2AA C2AA H2AA 109.4 . . ?
N2AA C2AA H2AB 109.4 . . ?
Cr02 N2AA H2AC 107.1 . . ?
Cr02 N2AA H2AD 107.1 . . ?
C2AA N2AA Cr02 120.9(10) . . ?
C2AA N2AA H2AC 107.1 . . ?
C2AA N2AA H2AD 107.1 . . ?
H2AC N2AA H2AD 106.8 . . ?
Cr02 N3AA H3AA 107.1 . . ?
Cr02 N3AA H3AB 107.1 . . ?
H3AA N3AA H3AB 106.8 . . ?
C3 N3AA Cr02 121.1(7) . . ?
C3 N3AA H3AA 107.1 . . ?
C3 N3AA H3AB 107.1 . . ?
N3AA C3 H3A 109.2 . . ?
N3AA C3 H3B 109.2 . . ?
N3AA C3 C3AA 112.1(10) . . ?
H3A C3 H3B 107.9 . . ?
C3AA C3 H3A 109.2 . . ?
C3AA C3 H3B 109.2 . . ?
C3 C3AA H3AC 108.7 . . ?
C3 C3AA H3AD 108.7 . . ?
H3AC C3AA H3AD 107.6 . . ?
C4AA C3AA C3 114.2(12) . . ?
C4AA C3AA H3AC 108.7 . . ?
C4AA C3AA H3AD 108.7 . . ?
C3AA C4AA H4AA 108.9 . . ?
C3AA C4AA H4AB 108.9 . . ?
H4AA C4AA H4AB 107.7 . . ?
N4AA C4AA C3AA 113.4(10) . . ?
N4AA C4AA H4AA 108.9 . . ?
N4AA C4AA H4AB 108.9 . . ?
Cr02 N4AA H4AC 107.3 . . ?
Cr02 N4AA H4AD 107.3 . . ?
C4AA N4AA Cr02 120.2(7) . . ?
C4AA N4AA H4AC 107.3 . . ?
C4AA N4AA H4AD 107.3 . . ?
H4AC N4AA H4AD 106.9 . . ?
C2 O1A H1AE 109.5 . . ?
O1A C2 H2A 111.1 . . ?
O1A C2 H2B 111.1 . . ?
O1A C2 C7AC 103(2) . . ?
H2A C2 H2B 109.1 . . ?
C7AC C2 H2A 111.1 . . ?
C7AC C2 H2B 111.1 . . ?
N009 C00U H8 109.4 . . ?
N009 C00U HO 109.4 . . ?
H8 C00U HO 108.0 . . ?
C6AB C00U N009 111.3(16) . . ?
C6AB C00U H8 109.4 . . ?
C6AB C00U HO 109.4 . . ?
C00U C6AB H6AC 108.4 . . ?
C00U C6AB H6AD 108.4 . . ?
C00U C6AB C1 115.5(16) . . ?
H6AC C6AB H6AD 107.5 . . ?
C1 C6AB H6AC 108.4 . . ?
C1 C6AB H6AD 108.4 . . ?
C6AB C1 H1A 108.4 . . ?
C6AB C1 H1B 108.4 . . ?
C6AB C1 N1 115.6(14) . . ?
H1A C1 H1B 107.4 . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
Cr01 N1 H1C 106.2 . . ?
Cr01 N1 H1D 106.2 . . ?
C1 N1 Cr01 124.6(12) . . ?
C1 N1 H1C 106.2 . . ?
C1 N1 H1D 106.2 . . ?
H1C N1 H1D 106.4 . . ?
N00K C00N H9 109.8 . . ?
N00K C00N HP 109.8 . . ?
N00K C00N C4 109.2(14) . . ?
H9 C00N HP 108.3 . . ?
C4 C00N H9 109.8 . . ?
C4 C00N HP 109.8 . . ?
C00N C4 H4A 108.8 . . ?
C00N C4 H4B 108.8 . . ?
C00N C4 C5 113.7(16) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N00R C5 C4 111.5(16) . . ?
N00R C5 H5A 109.3 . . ?
N00R C5 H5B 109.3 . . ?
Cr01 N00R H10 107.3 . . ?
Cr01 N00R HQ 107.3 . . ?
C5 N00R Cr01 119.9(11) . . ?
C5 N00R H10 107.3 . . ?
C5 N00R HQ 107.3 . . ?
H10 N00R HQ 106.9 . . ?
H14 O00B HR 104.7 . . ?
C2 C7AC H7AA 109.5 . . ?
C2 C7AC H7AB 109.5 . . ?
C2 C7AC H7AC 109.5 . . ?
H7AA C7AC H7AB 109.5 . . ?
H7AA C7AC H7AC 109.5 . . ?
H7AB C7AC H7AC 109.5 . . ?
C2A O1B H1BA 109.5 . . ?
O1B C2A H2AF 105.8 . . ?
O1B C2A H2AE 105.8 . . ?
O1B C2A C7AD 126(4) . . ?
H2AF C2A H2AE 106.2 . . ?
C7AD C2A H2AF 105.8 . . ?
C7AD C2A H2AE 105.8 . . ?
C2A C7AD H7AD 109.5 . . ?
C2A C7AD H7AE 109.5 . . ?
C2A C7AD H7AF 109.5 . . ?
H7AD C7AD H7AE 109.5 . . ?
H7AD C7AD H7AF 109.5 . . ?
H7AE C7AD H7AF 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr01 N009 2.098(7) . ?
Cr01 N00C 2.096(7) . ?
Cr01 N00I 2.078(7) . ?
Cr01 N00J 2.138(16) . ?
Cr01 N00K 2.089(7) . ?
Cr01 N00Q 2.044(17) . ?
Cr01 N1 2.079(17) . ?
Cr01 N00R 2.143(15) . ?
Cr02 N00D 2.35(3) . ?
Cr02 N00E 1.930(17) . ?
Cr02 N00H 2.207(17) . ?
Cr02 N00U 2.18(2) . ?
Cr02 N0AA 2.195(15) . ?
Cr02 N1AA 2.029(13) . ?
Cr02 N00V 2.074(13) . ?
Cr02 N2AA 1.971(17) . ?
Cr02 N3AA 2.117(8) . ?
Cr02 N4AA 2.105(10) . ?
N009 H00U 0.9100 . ?
N009 H00V 0.9100 . ?
N009 H00W 0.9100 . ?
N009 H00X 0.9100 . ?
N009 C00T 1.52(2) . ?
N009 C00U 1.51(2) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B C00V 1.49(4) . ?
C00B C010 1.50(4) . ?
N00C H00Y 0.9100 . ?
N00C H 0.9100 . ?
N00C C00L 1.497(11) . ?
N00D H00C 0.9100 . ?
N00D H00D 0.9100 . ?
N00D C00V 1.46(3) . ?
N00E H00E 0.9100 . ?
N00E H00F 0.9100 . ?
N00E C019 1.53(3) . ?
N00H H00G 0.9100 . ?
N00H H00H 0.9100 . ?
N00H C00W 1.48(3) . ?
N00I H00Z 0.9100 . ?
N00I HA 0.9100 . ?
N00I C00R 1.514(12) . ?
N00J H00 0.9100 . ?
N00J HB 0.9100 . ?
N00J C012 1.47(2) . ?
N00K H1 0.9100 . ?
N00K HC 0.9100 . ?
N00K HD 0.9100 . ?
N00K HE 0.9100 . ?
N00K C00M 1.56(2) . ?
N00K C00N 1.453(18) . ?
C00L H2 0.9900 . ?
C00L HF 0.9900 . ?
C00L C00Z 1.545(14) . ?
C00M H3 0.9900 . ?
C00M HG 0.9900 . ?
C00M C016 1.46(3) . ?
O00N H11 0.8701 . ?
O00N HH 0.8717 . ?
O00O H12 0.8691 . ?
O00O HI 0.8698 . ?
O00P H13 0.8686 . ?
O00P HJ 0.8709 . ?
N00Q H4 0.9100 . ?
N00Q HK 0.9100 . ?
N00Q C014 1.57(3) . ?
C00R H5 0.9900 . ?
C00R HL 0.9900 . ?
C00R C00Z 1.474(15) . ?
C00T H6 0.9900 . ?
C00T HM 0.9900 . ?
C00T C6AA 1.49(3) . ?
N00U H00I 0.9100 . ?
N00U H00J 0.9100 . ?
N00U C010 1.46(3) . ?
C00V H00K 0.9900 . ?
C00V H00L 0.9900 . ?
C00W H00M 0.9900 . ?
C00W H00N 0.9900 . ?
C00W C00X 1.53(3) . ?
C00X H00O 0.9900 . ?
C00X H00P 0.9900 . ?
C00X C019 1.52(3) . ?
C00Z H7 0.9900 . ?
C00Z HN 0.9900 . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C012 C6AA 1.49(2) . ?
C014 H01G 0.9900 . ?
C014 H01H 0.9900 . ?
C014 C016 1.53(3) . ?
O0AA H0AE 0.8706 . ?
O0AA H0AF 0.8693 . ?
C016 H01I 0.9900 . ?
C016 H01J 0.9900 . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
N0AA H0AA 0.9100 . ?
N0AA H0AB 0.9100 . ?
N0AA C0 1.52(2) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C0AA 1.46(2) . ?
C0AA H0AC 0.9900 . ?
C0AA H0AD 0.9900 . ?
C0AA C1AA 1.50(2) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA N1AA 1.54(2) . ?
N1AA H1AC 0.9100 . ?
N1AA H1AD 0.9100 . ?
N00V H00Q 0.9100 . ?
N00V H00R 0.9100 . ?
N00V C5AA 1.45(2) . ?
C5AA H5AA 0.9900 . ?
C5AA H5AB 0.9900 . ?
C5AA C00C 1.58(2) . ?
C00C H00S 0.9900 . ?
C00C H00T 0.9900 . ?
C00C C2AA 1.56(2) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA N2AA 1.49(2) . ?
N2AA H2AC 0.9100 . ?
N2AA H2AD 0.9100 . ?
N3AA H3AA 0.9100 . ?
N3AA H3AB 0.9100 . ?
N3AA C3 1.444(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C3AA 1.568(18) . ?
C3AA H3AC 0.9900 . ?
C3AA H3AD 0.9900 . ?
C3AA C4AA 1.48(2) . ?
C4AA H4AA 0.9900 . ?
C4AA H4AB 0.9900 . ?
C4AA N4AA 1.449(17) . ?
N4AA H4AC 0.9100 . ?
N4AA H4AD 0.9100 . ?
O1A H1AE 0.8400 . ?
O1A C2 1.454(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C7AC 1.48(2) . ?
C00U H8 0.9900 . ?
C00U HO 0.9900 . ?
C00U C6AB 1.44(3) . ?
C6AB H6AC 0.9900 . ?
C6AB H6AD 0.9900 . ?
C6AB C1 1.46(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N1 1.49(2) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C00N H9 0.9900 . ?
C00N HP 0.9900 . ?
C00N C4 1.53(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.55(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 N00R 1.46(3) . ?
N00R H10 0.9100 . ?
N00R HQ 0.9100 . ?
O00B H14 0.8687 . ?
O00B HR 0.8683 . ?
C7AC H7AA 0.9800 . ?
C7AC H7AB 0.9800 . ?
C7AC H7AC 0.9800 . ?
O1B H1BA 0.8400 . ?
O1B C2A 1.463(19) . ?
C2A H2AF 0.9900 . ?
C2A H2AE 0.9900 . ?
C2A C7AD 1.52(2) . ?
C7AD H7AD 0.9800 . ?
C7AD H7AE 0.9800 . ?
C7AD H7AF 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N00H H00G O0AA 0.91 2.19 2.69(2) 114.6 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr01 N009 C00T C6AA 51(2) . . . . ?
Cr01 N009 C00U C6AB 58.0(17) . . . . ?
Cr01 N00C C00L C00Z -54.2(11) . . . . ?
Cr01 N00I C00R C00Z 53.7(10) . . . . ?
Cr01 N00J C012 C6AA -47(2) . . . . ?
Cr01 N00K C00M C016 -51.2(18) . . . . ?
Cr01 N00K C00N C4 -57.9(15) . . . . ?
Cr01 N00Q C014 C016 66(2) . . . . ?
Cr02 N00D C00V C00B 44(3) . . . . ?
Cr02 N00E C019 C00X 52(2) . . . . ?
Cr02 N00H C00W C00X -55(2) . . . . ?
Cr02 N00U C010 C00B -56(3) . . . . ?
Cr02 N0AA C0 C0AA 51.2(16) . . . . ?
Cr02 N00V C5AA C00C -55.9(15) . . . . ?
Cr02 N3AA C3 C3AA -52.0(13) . . . . ?
N009 C00T C6AA C012 -70(2) . . . . ?
N009 C00U C6AB C1 -73(2) . . . . ?
N00C C00L C00Z C00R 72.6(12) . . . . ?
N00H C00W C00X C019 70(2) . . . . ?
N00I C00R C00Z C00L -71.4(11) . . . . ?
N00J C012 C6AA C00T 66(2) . . . . ?
N00K C00M C016 C014 68(2) . . . . ?
N00K C00N C4 C5 69.6(19) . . . . ?
N00Q C014 C016 C00M -72(2) . . . . ?
C00V C00B C010 N00U 70(3) . . . . ?
C00W C00X C019 N00E -64(2) . . . . ?
C010 C00B C00V N00D -64(3) . . . . ?
N0AA C0 C0AA C1AA -69.4(18) . . . . ?
C0 C0AA C1AA N1AA 70.2(17) . . . . ?
C0AA C1AA N1AA Cr02 -56.6(15) . . . . ?
N00V C5AA C00C C2AA 73.3(16) . . . . ?
C5AA C00C C2AA N2AA -70.5(17) . . . . ?
C00C C2AA N2AA Cr02 54.0(17) . . . . ?
N3AA C3 C3AA C4AA 68.6(14) . . . . ?
C3 C3AA C4AA N4AA -70.4(13) . . . . ?
C3AA C4AA N4AA Cr02 55.0(12) . . . . ?
C00U C6AB C1 N1 63(2) . . . . ?
C6AB C1 N1 Cr01 -39(2) . . . . ?
C00N C4 C5 N00R -72(2) . . . . ?
C4 C5 N00R Cr01 57(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(6)
2 0.48(6)
